Dresden 2017 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 49: Poster: Surfaces, Interfaces, Thin Films, Nanostructures

CPP 49.3: Poster

Wednesday, March 22, 2017, 18:30–21:00, P2-OG1

NPT Kinetic Monte Carlo Simulations of Photo-Switchable Molecules on a Surface — •Frederico Brückelmann, Matthew Dennison, and Holger Stark — Institut für Theoretische Physik, Technische Universität Berlin, Hardenberg Str. 36, 10623 Berlin, Germany

Photo-switchable molecules can undergo a light-induced trans-cis isomerization. Used as a functional group in polymers, one can fabricate porous media with light-switchable surface area, diffusivity, and permeability (e.g. for CO₂ and O₂ [1]). This promises new functional materials with reversible light-controlled macroscopic properties.

We use a molecular model for the porous medium, which builds on previous work in [2,3], where the trans and cis isomers are modeled as straight and bent hard-core needles, respectively. We develop a kinetic Monte Carlo simulation in the isothermal-isobaric ensemble that allows for moves in the system volume, which are coupled to the system’s response time through the Frank elastic constants. We investigate the system’s response as the molecules undergo trans-cis isomerization and monitore changes in volume and the distribution of pore sizes.

[1] D. Becker, N. Konnertz, M. Böhning, J. Schmidt, and A. Thomas, Chem. Mater. (2016), DOI:10.1021/acs.chemmater.6b02619.
R. Tavarone, P. Charbonneau, and H. Stark, J. Chem. Phys. 143, 114505 (2015).
R. Tavarone, P. Charbonneau, and H. Stark, J. Chem. Phys. 144, 104703 (2016).